[Wien] Why my lapwso could not finish

[Joey Davis]

   Dear all
      I am a new user of WIEN2K. I am running wien version 
 WIEN2k_05_1020 on a machine of type P4-640, Intel-945G, 
 DDR-II 533 1G, with operating system Edubuntu Linux 5.10, 
 fortran compiler pgi and math libraries SRC_lib/blas_lapw and SRC_lib/lapack_lapw supplied by WIEN2K. The material I 
 calculated is PbTe.The Wien2k programe can finish the scf 
 cycles without spin orbit coupling in several minutes. When 
 Wien2k programe doing  scf cycles by adding spin orbit 
 coupling, it can finish the lapw0 and lapw1 in several seconds, 
 but it can not finish the lapwso in the first cycle for two days, 
 and it didn't give any error information. when I input the 
 x lapw0, x lapw1, x lapwso step by step, the case is the same 
 as before. I list the files of .in1 and .inso
  
  pbte.in1
      WFFIL        (WFPRI, SUPWF)
    7.00       10    4 (R-MT*K-MAX; MAX L IN WF,  V-NMT
   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
   2   -1.15      0.010 CONT 1
   2    0.30      0.000 CONT 1
   0    0.30      0.000 CONT 1
   1    0.30      0.000 CONT 1
   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
   2   -2.70      0.010 CONT 1
   2    0.30      0.000 CONT 1
   0   -0.84      0.010 CONT 1
   0    0.30      0.000 CONT 1
   1    0.30      0.000 CONT 1
  K-VECTORS FROM UNIT:4    -7.0       3.0      emin/emax window
  
  
  pbte.inso
  WFFIL
  4  1  0                      llmax,ipr,kpot
  -10.0000   3.0000            emin,emax (output energy window)
    0.  0.  1.                 direction of magnetization (lattice vectors)
  1                            number of atoms for which RLO is added
  1      -0.5      0.005       atom number,e-lo,de (case.in1), repeat NX times
  0 0 0 0 0                    number of atoms for which SO is switch off; atoms
  
  
  Why my lapwso could not finish?
  
  
                                                      Joey Davis
__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060219/b7dacce8/attachment.html